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DOE OSTI2020

Materials Data on Ac3Ce by Materials Project

Ac3Ce is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Ce atoms to form AcAc8Ce4 cuboctahedra that share corners with twelve equivalent AcAc8Ce4 cuboctahedra, edges with eight equivalent CeAc12 cuboctahedra, edges with sixteen AcAc8Ce4 cuboctahedra, faces with four equivalent CeAc12 cuboctahedra, and faces with fourteen AcAc8Ce4 cuboctahedra. There are four shorter (3.73 Å) and four longer (3.74 Å) Ac–Ac bond lengths. All Ac–Ce bond lengths are 3.73 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Ce atoms to form AcAc8Ce4 cuboctahedra that share corners with four equivalent AcAc8Ce4 cuboctahedra, corners with eight equivalent CeAc12 cuboctahedra, edges with twenty-four AcAc8Ce4 cuboctahedra, faces with six equivalent CeAc12 cuboctahedra, and faces with twelve AcAc8Ce4 cuboctahedra. All Ac–Ce bond lengths are 3.74 Å. Ce is bonded to twelve Ac atoms to form CeAc12 cuboctahedra that share corners with four equivalent CeAc12 cuboctahedra, corners with eight equivalent AcAc8Ce4 cuboctahedra, edges with eight equivalent CeAc12 cuboctahedra, edges with sixteen equivalent AcAc8Ce4 cuboctahedra, faces with four equivalent CeAc12 cuboctahedra, and faces with fourteen AcAc8Ce4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcCe3 by Materials Project

AcCe3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Ce atoms to form AcCe12 cuboctahedra that share corners with six equivalent AcCe12 cuboctahedra, corners with twelve equivalent CeAc4Ce8 cuboctahedra, edges with eighteen equivalent CeAc4Ce8 cuboctahedra, faces with eight equivalent AcCe12 cuboctahedra, and faces with twelve equivalent CeAc4Ce8 cuboctahedra. There are six shorter (3.59 Å) and six longer (3.67 Å) Ac–Ce bond lengths. Ce is bonded to four equivalent Ac and eight equivalent Ce atoms to form CeAc4Ce8 cuboctahedra that share corners with four equivalent AcCe12 cuboctahedra, corners with fourteen equivalent CeAc4Ce8 cuboctahedra, edges with six equivalent AcCe12 cuboctahedra, edges with twelve equivalent CeAc4Ce8 cuboctahedra, faces with four equivalent AcCe12 cuboctahedra, and faces with sixteen equivalent CeAc4Ce8 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.37–3.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcCe3 by Materials Project

AcCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Ce atoms to form AcCe12 cuboctahedra that share corners with twelve equivalent AcCe12 cuboctahedra, edges with twenty-four equivalent CeAc4Ce8 cuboctahedra, faces with six equivalent AcCe12 cuboctahedra, and faces with twelve equivalent CeAc4Ce8 cuboctahedra. All Ac–Ce bond lengths are 3.52 Å. Ce is bonded to four equivalent Ac and eight equivalent Ce atoms to form CeAc4Ce8 cuboctahedra that share corners with twelve equivalent CeAc4Ce8 cuboctahedra, edges with eight equivalent AcCe12 cuboctahedra, edges with sixteen equivalent CeAc4Ce8 cuboctahedra, faces with four equivalent AcCe12 cuboctahedra, and faces with fourteen equivalent CeAc4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ac3Ce by Materials Project

Ac3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Ce atoms to form AcAc8Ce4 cuboctahedra that share corners with twelve equivalent AcAc8Ce4 cuboctahedra, edges with eight equivalent CeAc12 cuboctahedra, edges with sixteen equivalent AcAc8Ce4 cuboctahedra, faces with four equivalent CeAc12 cuboctahedra, and faces with fourteen equivalent AcAc8Ce4 cuboctahedra. All Ac–Ac bond lengths are 3.83 Å. All Ac–Ce bond lengths are 3.83 Å. Ce is bonded to twelve equivalent Ac atoms to form CeAc12 cuboctahedra that share corners with twelve equivalent CeAc12 cuboctahedra, edges with twenty-four equivalent AcAc8Ce4 cuboctahedra, faces with six equivalent CeAc12 cuboctahedra, and faces with twelve equivalent AcAc8Ce4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ac3Ce by Materials Project

Ac3Ce is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Ce atoms to form AcAc8Ce4 cuboctahedra that share corners with four equivalent CeAc12 cuboctahedra, corners with fourteen equivalent AcAc8Ce4 cuboctahedra, edges with six equivalent CeAc12 cuboctahedra, edges with twelve equivalent AcAc8Ce4 cuboctahedra, faces with four equivalent CeAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Ce4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.87–3.98 Å. There are two shorter (3.88 Å) and two longer (3.93 Å) Ac–Ce bond lengths. Ce is bonded to twelve equivalent Ac atoms to form CeAc12 cuboctahedra that share corners with six equivalent CeAc12 cuboctahedra, corners with twelve equivalent AcAc8Ce4 cuboctahedra, edges with eighteen equivalent AcAc8Ce4 cuboctahedra, faces with eight equivalent CeAc12 cuboctahedra, and faces with twelve equivalent AcAc8Ce4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcCe3 by Materials Project

AcCe3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Ce atoms to form AcCe12 cuboctahedra that share corners with four equivalent AcCe12 cuboctahedra, corners with eight equivalent CeAc4Ce8 cuboctahedra, edges with eight equivalent AcCe12 cuboctahedra, edges with sixteen equivalent CeAc4Ce8 cuboctahedra, faces with four equivalent AcCe12 cuboctahedra, and faces with fourteen CeAc4Ce8 cuboctahedra. There are four shorter (3.53 Å) and eight longer (3.54 Å) Ac–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Ac and eight Ce atoms to form CeAc4Ce8 cuboctahedra that share corners with twelve equivalent CeAc4Ce8 cuboctahedra, edges with eight equivalent AcCe12 cuboctahedra, edges with sixteen CeAc4Ce8 cuboctahedra, faces with four equivalent AcCe12 cuboctahedra, and faces with fourteen CeAc4Ce8 cuboctahedra. There are four shorter (3.53 Å) and four longer (3.54 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Ac and eight equivalent Ce atoms to form CeAc4Ce8 cuboctahedra that share corners with four equivalent CeAc4Ce8 cuboctahedra, corners with eight equivalent AcCe12 cuboctahedra, edges with twenty-four CeAc4Ce8 cuboctahedra, faces with six equivalent AcCe12 cuboctahedra, and faces with twelve CeAc4Ce8 cuboctahedra.

36 MATERIALS SCIENCE↗